N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide

• ChemBase编号: 382118
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1nnc(o1)CC)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1nnc(o1)CC)C
• InChI: InChI=1S/C19H25N5O2/c1-5-14(19(25)23(4)12-18-22-21-17(7-3)26-18)24-15-11-9-8-10-13(15)20-16(24)6-2/h8-11,14H,5-7,12H2,1-4H3
• InChIKey: SQFTUXQXQIPXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methylbutanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5790181
• LogD (pH = 7.4): 2.1044955
• Log P: 2.11914
• 摩尔折射率: 99.5837 cm^3
• 极化性: 38.807182 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7